7-[3-(2-chloroethoxy)phenyl]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine

C28H25ClN4O3 — CID 54542138

IUPAC7-[3-(2-chloroethoxy)phenyl]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOc1cc(-c2cn(-c3cccc(OCCCl)c3)c3ncnc(N)c23)ccc1OCc1ccccc1
InChIInChI=1S/C28H25ClN4O3/c1-34-25-14-20(10-11-24(25)36-17-19-6-3-2-4-7-19)23-16-33(28-26(23)27(30)31-18-32-28)21-8-5-9-22(15-21)35-13-12-29/h2-11,14-16,18H,12-13,17H2,1H3,(H2,30,31,32)
InChIKeyZDYVJMYUORYACM-UHFFFAOYSA-N
MW500.99 g/mol
LogP5.87
Rot. Bonds9

About 7-[3-(2-chloroethoxy)phenyl]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine

7-[3-(2-chloroethoxy)phenyl]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 54542138) has the molecular formula C28H25ClN4O3 and a molecular weight of 500.99 g/mol. Its IUPAC name is 7-[3-(2-chloroethoxy)phenyl]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-[3-(2-chloroethoxy)phenyl]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID54542138
Molecular FormulaC28H25ClN4O3
Molecular Weight500.99 g/mol
Exact Mass500.16
IUPAC Name7-[3-(2-chloroethoxy)phenyl]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOc1cc(-c2cn(-c3cccc(OCCCl)c3)c3ncnc(N)c23)ccc1OCc1ccccc1
InChIInChI=1S/C28H25ClN4O3/c1-34-25-14-20(10-11-24(25)36-17-19-6-3-2-4-7-19)23-16-33(28-26(23)27(30)31-18-32-28)21-8-5-9-22(15-21)35-13-12-29/h2-11,14-16,18H,12-13,17H2,1H3,(H2,30,31,32)
InChIKeyZDYVJMYUORYACM-UHFFFAOYSA-N
XLogP5.87
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.99
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 7-[3-(2-chloroethoxy)phenyl]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[4-(chloromethyl)phenyl]-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 101044608
7-(3,5-dimethoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 54548436
3-[4-amino-7-[3-[2-(dimethylamino)ethoxy]phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenol
CID 70205863
5-[4-(3-phenylmethoxyphenoxy)phenyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine
CID 118119843
7-[4-(dimethylamino)cyclohexyl]-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 10366034
1-[4-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone
CID 59757863
3-(3,4-dimethoxyphenyl)-4-phenylmethoxyaniline
CID 169408827
1-(3-chlorophenyl)-5-(3-methoxy-4-phenylmethoxyphenyl)-1,2,4-triazole
CID 1356374
4-[[3-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)phenyl]methylamino]butan-1-ol
CID 54497445
3,4-bis[3,4-bis(phenylmethoxy)phenyl]-1-[(4-methoxyphenyl)methyl]pyrrole
CID 141383099
5-phenyl-7-(2-phenylmethoxyethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 11646472
1-methyl-3-(4-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 52942202

Frequently Asked Questions

What is the IUPAC name of 7-[3-(2-chloroethoxy)phenyl]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-[3-(2-chloroethoxy)phenyl]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine (CID 54542138) is 7-[3-(2-chloroethoxy)phenyl]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-[3-(2-chloroethoxy)phenyl]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-[3-(2-chloroethoxy)phenyl]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine is COc1cc(-c2cn(-c3cccc(OCCCl)c3)c3ncnc(N)c23)ccc1OCc1ccccc1.
What is the InChIKey of 7-[3-(2-chloroethoxy)phenyl]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is ZDYVJMYUORYACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN4O3/c1-34-25-14-20(10-11-24(25)36-17-19-6-3-2-4-7-19)23-16-33(28-26(23)27(30)31-18-32-28)21-8-5-9-22(15-21)35-13-12-29/h2-11,14-16,18H,12-13,17H2,1H3,(H2,30,31,32).
What are the key properties of 7-[3-(2-chloroethoxy)phenyl]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine?
7-[3-(2-chloroethoxy)phenyl]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 500.99 g/mol, XLogP of 5.87, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(2-chloroethoxy)phenyl]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 54542138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).